PubChemLite - 1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (C20H21F4N3O3)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1)C2=C(C(=C3C(=C2C(F)(F)F)N(C=C(C3=O)C(=O)O)C4CC4)C)F

InChI

InChI=1S/C20H21F4N3O3/c1-9-7-26(6-5-25-9)17-14(20(22,23)24)16-13(10(2)15(17)21)18(28)12(19(29)30)8-27(16)11-3-4-11/h8-9,11,25H,3-7H2,1-2H3,(H,29,30)

InChIKey

HFHKHPWQGQPGNJ-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	428.15920	202.4
[M+Na]+	450.14114	212.9
[M-H]-	426.14464	201.9
[M+NH4]+	445.18574	203.9
[M+K]+	466.11508	203.3
[M+H-H2O]+	410.14918	190.0
[M+HCOO]-	472.15012	207.5
[M+CH3COO]-	486.16577	228.2
[M+Na-2H]-	448.12659	198.3
[M]+	427.15137	197.7
[M]-	427.15247	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.15920

202.4

[M+Na]+

450.14114

212.9

[M-H]-

426.14464

201.9

[M+NH4]+

445.18574

203.9

[M+K]+

466.11508

203.3

[M+H-H2O]+

410.14918

190.0

[M+HCOO]-

472.15012

207.5

[M+CH3COO]-

486.16577

228.2

[M+Na-2H]-

448.12659

198.3

[M]+

427.15137

197.7

[M]-

427.15247

197.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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